title: Application of molecular dynamics simulation to predict the compatability between water-insoluble drugs and self-associating poly(ethylene oxide)-b-poly(epsilon-caprolactone) block copolymers.
abstract: In the present work, molecular dynamics (MD) simulation was applied to study the solubility of two water-insoluble drugs, fenofibrate and nimodipine, in a series of micelle-forming PEO-b-PCL block copolymers with combinations of blocks having different molecular weights. The solubility predictions based on the MD results were then compared with those obtained from solubility experiments and by the commonly used group contribution method (GCM). The results showed that Flory-Huggins interaction parameters computed by the MD simulations are consistent with the solubility data of the drug/PEO-b-PCL systems, whereas those calculated by the GCM significantly deviate from the experimental observation. We have also accounted for the possibility of drug solubilization in the PEO block of PEO-b-PCL.
authors.affiliation: Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta, Canada.
authors.forename: Sarthak
authors.initials: S
authors.lastname: Patel
authors.forename: Afsaneh
authors.initials: A
authors.lastname: Lavasanifar
authors.forename: Phillip
authors.initials: P
authors.lastname: Choi
mesh_terms: D003198:Computer Simulation; D007700:Kinetics; D007783:Lactones / Q000737:chemistry*; D009038:Motion; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011092:Polyethylene Glycols / Q000737:chemistry*; D012995:Solubility
chemical_list: D007783:Lactones; D004364:Pharmaceutical Preparations; C473831:poly(ethylene oxide)-b-poly(caprolactone); D011092:Polyethylene Glycols